2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione

C13H21N3OS — CID 82457565

IUPAC2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione
SMILESCC(O)CNc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C13H21N3OS/c1-9(17)8-14-11-7-12(18)16-13(15-11)10-5-3-2-4-6-10/h7,9-10,17H,2-6,8H2,1H3,(H2,14,15,16,18)
InChIKeyYAGDZISLJSFVKU-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.98
Rot. Bonds4

About 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione

2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione (PubChem CID 82457565) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione
PubChem CID82457565
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione
SMILESCC(O)CNc1cc(=S)nc(C2CCCCC2)[nH]1
InChIInChI=1S/C13H21N3OS/c1-9(17)8-14-11-7-12(18)16-13(15-11)10-5-3-2-4-6-10/h7,9-10,17H,2-6,8H2,1H3,(H2,14,15,16,18)
InChIKeyYAGDZISLJSFVKU-UHFFFAOYSA-N
XLogP2.98
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione (CID 82457565) is 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione is CC(O)CNc1cc(=S)nc(C2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione?
The InChIKey is YAGDZISLJSFVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9(17)8-14-11-7-12(18)16-13(15-11)10-5-3-2-4-6-10/h7,9-10,17H,2-6,8H2,1H3,(H2,14,15,16,18).
What are the key properties of 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione?
2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione has a molecular weight of 267.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-(2-hydroxypropylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).